2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide

C28H28N6O6 — CID 3703731

IUPAC2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide
SMILESCCC(=O)NC(=O)C(C#N)=CNc1ccc(-c2ccc(NC=C(C#N)C(=O)NC(=O)CC)cc2OC)c(OC)c1
InChIInChI=1S/C28H28N6O6/c1-5-25(35)33-27(37)17(13-29)15-31-19-7-9-21(23(11-19)39-3)22-10-8-20(12-24(22)40-4)32-16-18(14-30)28(38)34-26(36)6-2/h7-12,15-16,31-32H,5-6H2,1-4H3,(H,33,35,37)(H,34,36,38)
InChIKeyNIMTYVYVIXSOPC-UHFFFAOYSA-N
MW544.57 g/mol
LogP3.12
Rot. Bonds11

About 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide

2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide (PubChem CID 3703731) has the molecular formula C28H28N6O6 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide
PubChem CID3703731
Molecular FormulaC28H28N6O6
Molecular Weight544.57 g/mol
Exact Mass544.21
IUPAC Name2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide
SMILESCCC(=O)NC(=O)C(C#N)=CNc1ccc(-c2ccc(NC=C(C#N)C(=O)NC(=O)CC)cc2OC)c(OC)c1
InChIInChI=1S/C28H28N6O6/c1-5-25(35)33-27(37)17(13-29)15-31-19-7-9-21(23(11-19)39-3)22-10-8-20(12-24(22)40-4)32-16-18(14-30)28(38)34-26(36)6-2/h7-12,15-16,31-32H,5-6H2,1-4H3,(H,33,35,37)(H,34,36,38)
InChIKeyNIMTYVYVIXSOPC-UHFFFAOYSA-N
XLogP3.12
TPSA182.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide with MolForge

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Related Compounds

2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
CID 108843918
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846156
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836513
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
(E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 16740259
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
3-(3-bromoanilino)-N-butanoyl-2-cyanoprop-2-enamide
CID 4667950
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide (CID 3703731) is 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide is CCC(=O)NC(=O)C(C#N)=CNc1ccc(-c2ccc(NC=C(C#N)C(=O)NC(=O)CC)cc2OC)c(OC)c1.
What is the InChIKey of 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide?
The InChIKey is NIMTYVYVIXSOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6/c1-5-25(35)33-27(37)17(13-29)15-31-19-7-9-21(23(11-19)39-3)22-10-8-20(12-24(22)40-4)32-16-18(14-30)28(38)34-26(36)6-2/h7-12,15-16,31-32H,5-6H2,1-4H3,(H,33,35,37)(H,34,36,38).
What are the key properties of 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide?
2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide has a molecular weight of 544.57 g/mol, XLogP of 3.12, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[4-[[2-cyano-3-oxo-3-(propanoylamino)prop-1-enyl]amino]-2-methoxyphenyl]-3-methoxyanilino]-N-propanoylprop-2-enamide is sourced from PubChem (CID 3703731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).